AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

Abstract We present the open-source AiZynthFinder software that can be readily used in retrosynthetic planning. The algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by an artificial neural network policy that...

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Autors principals:	Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Bjerrum
Format:	Artigo
Idioma:	Inglês
Publicat:	BMC 2020-11-01
Col·lecció:	Journal of Cheminformatics
Matèries:	Neural network CASP Retrosynthesis planning software Monte Carlo tree-search Retrosynthesis
Accés en línia:	http://link.springer.com/article/10.1186/s13321-020-00472-1
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